N-[(2S)-1-amino-3-(2,4-dichlorophenyl)propan-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide

• ChemBase编号: 4886
• 分子式: C19H19Cl2N5OS
• 平均质量: 436.35806
• 单一同位素质量: 435.06873661
• SMILES: O=C(c1sc(cc1)c1ccnc(n1)NC)N[C@H](CN)Cc1ccc(Cl)cc1Cl
• Canonical SMILES: NC[C@H](Cc1ccc(cc1Cl)Cl)NC(=O)c1ccc(s1)c1ccnc(n1)NC
• InChI: InChI=1S/C19H19Cl2N5OS/c1-23-19-24-7-6-15(26-19)16-4-5-17(28-16)18(27)25-13(10-22)8-11-2-3-12(20)9-14(11)21/h2-7,9,13H,8,10,22H2,1H3,(H,25,27)(H,23,24,26)/t13-/m0/s1
• InChIKey: HHOVRZGUSBMKKU-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-1-amino-3-(2,4-dichlorophenyl)propan-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
• IUPAC传统名: N-[(2S)-1-amino-3-(2,4-dichlorophenyl)propan-2-yl]-5-[2-(methylamino)pyrimidin-4-yl]thiophene-2-carboxamide
• 别名: N-[(1S)-2-AMINO-1-(2,4-DICHLOROBENZYL)ETHYL]-5-[2-(METHYLAMINO)PYRIMIDIN-4-YL]THIOPHENE-2-CARBOXAMIDE

登记号

• PubChem SID: 160968318; 99443706
• PubChem CID: 16043304

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.78913355
• LogD (pH = 7.4): 2.0844393
• Log P: 3.702286
• 摩尔折射率: 114.8726 cm^3
• 极化性: 44.389603 Å^3
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.170972

ALOGPS 2.1

• Log P: 4.14
• LOG S: -5.53
• 溶解度: 1.29e-03 g/l

详细说明

DrugBank - DB07235

Drug information: experimental